EasySpin, a comprehensive software package for spectral simulation and analysis in EPR |
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| Authors: | Stoll Stefan Schweiger Arthur |
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| Institution: | 1. Department of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, CA, USA;2. Department of Chemistry, Technische Universität München, Germany;3. Department of Physics, University of California Santa Barbara, Santa Barbara, CA, USA;4. Department of Chemical Engineering, University of California Santa Barbara, Santa Barbara, CA, USA;1. Max-Planck-Institut für Chemische Energiekonversion, Stiftstr. 34-36, 45470 Mülheim an der Ruhr, Germany;2. Research School of Chemistry, The Australian National University, Canberra, Australia;1. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts |
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| Abstract: | EasySpin, a computational package for spectral simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the simulation of liquid- and solid-state EPR and ENDOR spectra. These simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of spectral simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its simulation functionality are presented, and some illustrative examples are given. |
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